(9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one

C23H26N4O3 — CID 70233973

IUPAC(9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one
SMILESCc1cn(-c2ccc(/C=C3\CCCN4C(=O)C5(CCCCC5)ON=C34)cc2O)cn1
InChIInChI=1S/C23H26N4O3/c1-16-14-26(15-24-16)19-8-7-17(13-20(19)28)12-18-6-5-11-27-21(18)25-30-23(22(27)29)9-3-2-4-10-23/h7-8,12-15,28H,2-6,9-11H2,1H3/b18-12+
InChIKeyNAPGWKCDBAKTML-LDADJPATSA-N
MW406.49 g/mol
LogP3.94
Rot. Bonds2

About (9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one

(9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one (PubChem CID 70233973) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one
PubChem CID70233973
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one
SMILESCc1cn(-c2ccc(/C=C3\CCCN4C(=O)C5(CCCCC5)ON=C34)cc2O)cn1
InChIInChI=1S/C23H26N4O3/c1-16-14-26(15-24-16)19-8-7-17(13-20(19)28)12-18-6-5-11-27-21(18)25-30-23(22(27)29)9-3-2-4-10-23/h7-8,12-15,28H,2-6,9-11H2,1H3/b18-12+
InChIKeyNAPGWKCDBAKTML-LDADJPATSA-N
XLogP3.94
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one?
The IUPAC name of (9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one (CID 70233973) is (9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one.
What is the SMILES notation for (9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one?
The canonical SMILES for (9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one is Cc1cn(-c2ccc(/C=C3\CCCN4C(=O)C5(CCCCC5)ON=C34)cc2O)cn1.
What is the InChIKey of (9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one?
The InChIKey is NAPGWKCDBAKTML-LDADJPATSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-14-26(15-24-16)19-8-7-17(13-20(19)28)12-18-6-5-11-27-21(18)25-30-23(22(27)29)9-3-2-4-10-23/h7-8,12-15,28H,2-6,9-11H2,1H3/b18-12+.
What are the key properties of (9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one?
(9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one has a molecular weight of 406.49 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one is sourced from PubChem (CID 70233973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).